Hf3ZnN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1014252 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Hf3ZnN

MP-ID

mp-1014252

Elements

Sites

Density

12.6127

g/cm³

Volume

161.91

Å³

Cell a

5.8408

Cell b

5.8408

Cell c

8.7435

α Angle

90.00

β Angle

90.00

γ Angle

147.13

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.82	5.6021	7.3	(1,-1,0)
20.31	4.3718	2.8	(0,0,2)
25.85	3.4465	4.2	(1,-1,2)
28.15	3.1703	2.7	(1,0,0)
29.98	2.9805	3.4	(1,0,1)
31.95	2.8011	10.3	(2,-2,0)
33.60	2.6675	12.2	(2,-2,1)
34.70	2.5855	56.6	(1,-1,3)
34.96	2.5665	100.0	(1,0,2)
36.29	2.4752	54.8	(2,-1,0)
37.77	2.3816	49.4	(2,-1,1)
38.16	2.3585	53.2	(2,-2,2)
41.30	2.1859	19.7	(0,0,4)
41.94	2.1539	6.8	(2,-1,2)
42.11	2.1456	21.9	(1,0,3)
44.49	2.0364	1.3	(1,-1,4)
44.88	2.0196	3.6	(2,-2,3)
49.12	1.8548	8.4	(3,-2,0)
49.94	1.8262	11.6	(3,-3,1)
50.73	1.7996	1.9	(1,0,4)
53.35	1.7173	3.1	(3,-3,2)
53.68	1.7075	8.8	(3,-2,2)
55.01	1.6693	6.7	(1,-1,5)
55.61	1.6527	19.6	(1,1,0)

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Energy Properties

Formation Energy/atom

-1.01787

eV/atom

Energy/atom

-31.71659

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7166

eV/atom

Volume/atom

16.19

Å³

c/a Ratio

1.4970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

149.253

GPa

G_VRH

92.143

GPa

Young's Modulus E

229.252

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.620

Vickers Hardness Est.

13.039

GPa

Ductility

Ductile

Anisotropy

0.158

Lame λ

87.824

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6748

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-78.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Hf · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1580

Homogeneous Poisson ν

0.2440

Debye Temperature

352.8

Sound Velocity

2,998.6

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (3)

aaacfsky aaaduysg aaaemtev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014252

Reference Citation

The crystal structure and related material properties of Hf3ZnN were obtained from the Materials Project database (MP-ID: mp-1014252, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Hf3ZnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84082185
_cell_length_b   5.84082185
_cell_length_c   8.74354286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.12637111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3ZnN
_chemical_formula_sum   'Hf6 Zn2 N2'
_cell_volume   161.90697483
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Hf  Hf0  1  0.62840974  0.37159026  0.04668683  1.0
  Hf  Hf1  1  0.37159026  0.62840974  0.54668683  1.0
  Hf  Hf2  1  0.37159026  0.62840974  0.95331317  1.0
  Hf  Hf3  1  0.62840974  0.37159026  0.45331317  1.0
  Hf  Hf4  1  0.95190492  0.04809508  0.25000000  1.0
  Hf  Hf5  1  0.04809508  0.95190492  0.75000000  1.0
  Zn  Zn6  1  0.25380812  0.74619188  0.25000000  1.0
  Zn  Zn7  1  0.74619188  0.25380812  0.75000000  1.0
  N  N8  1  -0.00000000  0.00000000  0.00000000  1.0
  N  N9  1  -0.00000000  0.00000000  0.50000000  1.0

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